N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide

C31H28ClN3O4S — CID 90085536

IUPACN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4cccnc4)cccc23)cc(C)c1Cl
InChIInChI=1S/C31H28ClN3O4S/c1-20-17-23(18-21(2)28(20)32)39-16-8-14-27-26-13-6-12-25(22-9-7-15-33-19-22)29(26)34-30(27)31(36)35-40(37,38)24-10-4-3-5-11-24/h3-7,9-13,15,17-19,34H,8,14,16H2,1-2H3,(H,35,36)
InChIKeyDKBRDQPCALJYNG-UHFFFAOYSA-N
MW574.10 g/mol
LogP6.63
Rot. Bonds9

About N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide

N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide (PubChem CID 90085536) has the molecular formula C31H28ClN3O4S and a molecular weight of 574.10 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide
PubChem CID90085536
Molecular FormulaC31H28ClN3O4S
Molecular Weight574.10 g/mol
Exact Mass573.15
IUPAC NameN-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4cccnc4)cccc23)cc(C)c1Cl
InChIInChI=1S/C31H28ClN3O4S/c1-20-17-23(18-21(2)28(20)32)39-16-8-14-27-26-13-6-12-25(22-9-7-15-33-19-22)29(26)34-30(27)31(36)35-40(37,38)24-10-4-3-5-11-24/h3-7,9-13,15,17-19,34H,8,14,16H2,1-2H3,(H,35,36)
InChIKeyDKBRDQPCALJYNG-UHFFFAOYSA-N
XLogP6.63
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.10
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide (CID 90085536) is N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4cccnc4)cccc23)cc(C)c1Cl.
What is the InChIKey of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide?
The InChIKey is DKBRDQPCALJYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O4S/c1-20-17-23(18-21(2)28(20)32)39-16-8-14-27-26-13-6-12-25(22-9-7-15-33-19-22)29(26)34-30(27)31(36)35-40(37,38)24-10-4-3-5-11-24/h3-7,9-13,15,17-19,34H,8,14,16H2,1-2H3,(H,35,36).
What are the key properties of N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide?
N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide has a molecular weight of 574.10 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-pyridin-3-yl-1H-indole-2-carboxamide is sourced from PubChem (CID 90085536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).